2-{[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-5-methoxy-4H-pyran-4-one

• ChemBase编号: 409902
• 分子式: C19H17F2N3O3
• 平均质量: 373.3533864
• 单一同位素质量: 373.12379786
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cc(=O)c(co1)OC)c1cc(c(cc1)F)F
• Canonical SMILES: COc1coc(cc1=O)CN1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C19H17F2N3O3/c1-26-18-10-27-12(7-17(18)25)8-24-5-4-16-13(9-24)19(23-22-16)11-2-3-14(20)15(21)6-11/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,22,23)
• InChIKey: SDCZEHAFTQUGJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-5-methoxy-4H-pyran-4-one
• IUPAC传统名: 2-{[3-(3,4-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-5-methoxypyran-4-one
• 别名: 2-{[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-5-methoxy-4H-pyran-4-one

理论计算性质

JChem

• Acid pKa: 14.364448
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7937576
• LogD (pH = 7.4): 2.3831286
• Log P: 2.3994167
• 摩尔折射率: 98.5382 cm^3
• 极化性: 36.82348 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -2.67
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 4